化学
自然键轨道
密度泛函理论
极化率
氯化物
离子液体
原子轨道
从头算
计算化学
分子
离子键合
离子
拉曼光谱
分子轨道
物理化学
有机化学
电子
物理
催化作用
光学
量子力学
作者
M. Belhocine,Riadh Bourzami,Fayçal Dergal,Louiza Ouksel,Abdelkader Ammari,Zakaria Benladghem,A. Haouzi,S. Bouktab
标识
DOI:10.1016/j.molstruc.2022.133955
摘要
1-methyl-3-(4-vinylbenzyl)-imidazol-3-ium chloride ionic liquid material was successfully synthetized and studied using both experimental and theoretical approaches. Firstly, the chloride anion was weakly bonded to the most negative NBO charge of the organic cation of the molecule; then, the structures before and after the bonding with chloride anion were optimized using density functional theory (DFT) calculations based on B3LYP/6–311G++ (d, p). The 13C and 1H nuclear magnetic resonance peaks were all assigned and confirmed by DFT. Furthermore, the vibration modes were analyzed by FTIR and RAMAN spectroscopies, and then, they were attributed to various functional groups, thank to DFT. The frontier molecular orbitals yield a band gap of 4.63 eV and other values for the physical and chemical global quantum chemical descriptors. The mapping electrostatic potential illustrates that the chlorine brings nucleophile character comparatively to pristine organic part. The first static-hyper polarizability was calculated, illustrating a predicted non-linear optical properties. Finally, the material tested for an antimicrobial performance, depicted an excellent activity toward some bacteria strains.
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